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Exploring the conformational landscape of menthol, menthone, and isomenthone: a microwave study

MPS-Authors
/persons/resource/persons140388

Schmitz,  David
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
The Center for Free-Electron Laser Science, Hamburg, Germany;
International Max Planck Research School for Ultrafast Imaging & Structural Dynamics (IMPRS-UFAST), Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

/persons/resource/persons140390

Shubert,  V. Alvin
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
The Center for Free-Electron Laser Science, Hamburg, Germany;

/persons/resource/persons140381

Betz,  Thomas
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
The Center for Free-Electron Laser Science, Hamburg, Germany;

/persons/resource/persons22077

Schnell,  Melanie
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
The Center for Free-Electron Laser Science, Hamburg, Germany;
The Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Hamburg, Germany;

External Resource

http://dx.doi.org/10.3389/fchem.2015.00015
(Publisher version)

http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4355985/
(Postprint)

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Fulltext (public)

fchem-03-00015.pdf
(Publisher version), 3MB

Supplementary Material (public)

data sheet 1.pdf
(Supplementary material), 928KB

Citation

Schmitz, D., Shubert, V. A., Betz, T., & Schnell, M. (2015). Exploring the conformational landscape of menthol, menthone, and isomenthone: a microwave study. Frontiers in Chemistry, 3: 15. doi:10.3389/fchem.2015.00015.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-1E11-A
Abstract
The rotational spectra of the monoterpenoids menthol, menthone, and isomenthone are reported in the frequency range of 2–8.5 GHz, obtained with broadband Fourier-transform microwave spectroscopy. For menthol only one conformation was identified under the cold conditions of the molecular jet, whereas three conformations were observed for menthone and one for isomenthone. The conformational space of the different molecules was extensively studied using quantum chemical calculations, and the results were compared with molecular parameters obtained by the measurements. Finally, a computer program is presented, which automatically identifies different species in a dense broadband microwave spectrum using calculated ab initio rotational constants as initial input parameters.